azane;prop-2-enyl 2-(hydroxymethylidene)pent-4-enoate

C9H15NO3 — CID 173431972

IUPACazane;prop-2-enyl 2-(hydroxymethylidene)pent-4-enoate
SMILESC=CCOC(=O)C(=CO)CC=C.N
InChIInChI=1S/C9H12O3.H3N/c1-3-5-8(7-10)9(11)12-6-4-2;/h3-4,7,10H,1-2,5-6H2;1H3
InChIKeyKOYOEUNGMUEJHO-UHFFFAOYSA-N
MW185.22 g/mol
LogP1.90
Rot. Bonds5

About azane;prop-2-enyl 2-(hydroxymethylidene)pent-4-enoate

azane;prop-2-enyl 2-(hydroxymethylidene)pent-4-enoate (PubChem CID 173431972) has the molecular formula C9H15NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is azane;prop-2-enyl 2-(hydroxymethylidene)pent-4-enoate.

Molecular Properties

Compound Nameazane;prop-2-enyl 2-(hydroxymethylidene)pent-4-enoate
PubChem CID173431972
Molecular FormulaC9H15NO3
Molecular Weight185.22 g/mol
Exact Mass185.11
IUPAC Nameazane;prop-2-enyl 2-(hydroxymethylidene)pent-4-enoate
SMILESC=CCOC(=O)C(=CO)CC=C.N
InChIInChI=1S/C9H12O3.H3N/c1-3-5-8(7-10)9(11)12-6-4-2;/h3-4,7,10H,1-2,5-6H2;1H3
InChIKeyKOYOEUNGMUEJHO-UHFFFAOYSA-N
XLogP1.90
TPSA81.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.22
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

azane;prop-2-enyl but-3-enoate
CID 88514758
(2Z)-3-prop-2-enoxycarbonyl-2-prop-2-enylhexa-2,5-dienoic acid
CID 67788544
2-oxo-2-prop-2-enoxyacetate
CID 18533281
prop-2-enyl 2-cyano-3-hydroxyprop-2-enoate
CID 87972102
tetrakis(2-oxo-2-prop-2-enoxyacetate);titanium(4+)
CID 173131012
prop-2-enyl 2-ethylhex-2-enoate
CID 139948290
prop-2-enyl 2-methylidenebutanoate
CID 12684713
bis(prop-2-enyl) carbonate;ethene
CID 87465968
2-(carbamoyloxymethylidene)pent-4-enoic acid
CID 88769246
2-[(3-oxo-3-prop-2-enoxy-2-prop-2-enoxycarbonylprop-1-enoxy)methylidene]propanedioic acid
CID 23616660
prop-2-enyl 4-hydroxybut-3-enoate
CID 173111273
prop-2-enyl 2-(fluoromethyl)prop-2-enoate
CID 67041234

Frequently Asked Questions

What is the IUPAC name of azane;prop-2-enyl 2-(hydroxymethylidene)pent-4-enoate?
The IUPAC name of azane;prop-2-enyl 2-(hydroxymethylidene)pent-4-enoate (CID 173431972) is azane;prop-2-enyl 2-(hydroxymethylidene)pent-4-enoate.
What is the SMILES notation for azane;prop-2-enyl 2-(hydroxymethylidene)pent-4-enoate?
The canonical SMILES for azane;prop-2-enyl 2-(hydroxymethylidene)pent-4-enoate is C=CCOC(=O)C(=CO)CC=C.N.
What is the InChIKey of azane;prop-2-enyl 2-(hydroxymethylidene)pent-4-enoate?
The InChIKey is KOYOEUNGMUEJHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3.H3N/c1-3-5-8(7-10)9(11)12-6-4-2;/h3-4,7,10H,1-2,5-6H2;1H3.
What are the key properties of azane;prop-2-enyl 2-(hydroxymethylidene)pent-4-enoate?
azane;prop-2-enyl 2-(hydroxymethylidene)pent-4-enoate has a molecular weight of 185.22 g/mol, XLogP of 1.90, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azane;prop-2-enyl 2-(hydroxymethylidene)pent-4-enoate is sourced from PubChem (CID 173431972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).